N E dE d eps ncg rms rms(c) DAV: 1 0.407373435323E+04 0.40737E+04 -0.27998E+05 4256 0.142E+03 DAV: 2 -0.399016290377E+03 -0.44728E+04 -0.43763E+04 5184 0.352E+02 DAV: 3 -0.743904513183E+03 -0.34489E+03 -0.34350E+03 5568 0.105E+02 DAV: 4 -0.750994498184E+03 -0.70900E+01 -0.70716E+01 5888 0.149E+01 DAV: 5 -0.751424524514E+03 -0.43003E+00 -0.42990E+00 6720 0.237E+00 0.133E+02 DAV: 6 -0.673394390336E+03 0.78030E+02 -0.32568E+02 5088 0.292E+01 0.766E+01 DAV: 7 -0.673559580928E+03 -0.16519E+00 -0.21570E+01 5280 0.762E+00 0.126E+01 DAV: 8 -0.673403440748E+03 0.15614E+00 -0.12681E+00 5664 0.220E+00 0.401E+00 DAV: 9 -0.673403838538E+03 -0.39779E-03 -0.23971E-01 5216 0.110E+00 0.106E+00 DAV: 10 -0.673411568136E+03 -0.77296E-02 -0.58238E-02 5856 0.570E-01 0.537E-01 DAV: 11 -0.673414158257E+03 -0.25901E-02 -0.11924E-02 5024 0.249E-01 0.258E-01 DAV: 12 -0.673414424188E+03 -0.26593E-03 -0.41943E-03 4992 0.156E-01 0.840E-02 DAV: 13 -0.673414446509E+03 -0.22322E-04 -0.14917E-03 5248 0.965E-02 0.575E-02 DAV: 14 -0.673414462108E+03 -0.15598E-04 -0.55883E-04 5152 0.547E-02 0.327E-02 DAV: 15 -0.673414456703E+03 0.54048E-05 -0.86273E-05 5696 0.224E-02 1 F= -.68586925E+03 E0= -.68586925E+03 d E =-.685869E+03 N E dE d eps ncg rms rms(c) DAV: 1 -0.672170091325E+03 0.12444E+01 -0.48207E+02 4800 0.419E+01 0.167E+01 DAV: 2 -0.672411533894E+03 -0.24144E+00 -0.15231E+01 5344 0.725E+00 0.102E+01 DAV: 3 -0.672103827111E+03 0.30771E+00 -0.16448E+00 5216 0.248E+00 0.540E+00 DAV: 4 -0.672050923287E+03 0.52904E-01 -0.27214E-01 5504 0.109E+00 0.186E+00 DAV: 5 -0.672047171886E+03 0.37514E-02 -0.40929E-02 5184 0.474E-01 0.400E-01 DAV: 6 -0.672046257222E+03 0.91466E-03 -0.14761E-02 5152 0.233E-01 0.219E-01 DAV: 7 -0.672045801882E+03 0.45534E-03 -0.16898E-03 5216 0.799E-02 0.121E-01 DAV: 8 -0.672045651971E+03 0.14991E-03 -0.48823E-04 5184 0.518E-02 0.505E-02 DAV: 9 -0.672045586790E+03 0.65181E-04 -0.15910E-04 5440 0.341E-02 0.195E-02 DAV: 10 -0.672045580893E+03 0.58974E-05 -0.69153E-05 5536 0.183E-02 2 F= -.68436782E+03 E0= -.68436782E+03 d E =0.150143E+01 N E dE d eps ncg rms rms(c) DAV: 1 -0.674266796864E+03 -0.22212E+01 -0.19666E+02 4224 0.269E+01 0.134E+01 DAV: 2 -0.674242201735E+03 0.24595E-01 -0.65580E+00 5376 0.480E+00 0.524E+00 DAV: 3 -0.674136913516E+03 0.10529E+00 -0.59002E-01 5184 0.156E+00 0.216E+00 DAV: 4 -0.674121029627E+03 0.15884E-01 -0.11411E-01 5376 0.672E-01 0.620E-01 DAV: 5 -0.674120425984E+03 0.60364E-03 -0.10422E-02 5408 0.226E-01 0.251E-01 DAV: 6 -0.674120156352E+03 0.26963E-03 -0.19632E-03 5728 0.904E-02 0.124E-01 DAV: 7 -0.674120049184E+03 0.10717E-03 -0.35501E-04 5472 0.472E-02 0.533E-02 DAV: 8 -0.674120005979E+03 0.43205E-04 -0.17095E-04 5376 0.358E-02 0.213E-02 DAV: 9 -0.674119999607E+03 0.63722E-05 -0.71047E-05 5504 0.225E-02 3 F= -.68652633E+03 E0= -.68652633E+03 d E =-.657085E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.675114482282E+03 -0.99448E+00 -0.12246E+02 4544 0.212E+01 0.871E+00 DAV: 2 -0.674793491782E+03 0.32099E+00 -0.35443E+00 5248 0.354E+00 0.409E+00 DAV: 3 -0.674694269684E+03 0.99222E-01 -0.41226E-01 5152 0.120E+00 0.224E+00 DAV: 4 -0.674682876470E+03 0.11393E-01 -0.76437E-02 5568 0.556E-01 0.931E-01 DAV: 5 -0.674682612632E+03 0.26384E-03 -0.11399E-02 5920 0.219E-01 0.262E-01 DAV: 6 -0.674682266606E+03 0.34603E-03 -0.26775E-03 5664 0.110E-01 0.123E-01 DAV: 7 -0.674682231802E+03 0.34803E-04 -0.46582E-04 5312 0.436E-02 0.486E-02 DAV: 8 -0.674682208230E+03 0.23572E-04 -0.93941E-05 5888 0.258E-02 0.235E-02 DAV: 9 -0.674682198095E+03 0.10135E-04 -0.25456E-05 4384 0.147E-02 0.848E-03 DAV: 10 -0.674682196238E+03 0.18565E-05 -0.73573E-06 3712 0.701E-03 4 F= -.68695549E+03 E0= -.68695549E+03 d E =-.429160E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.674727936407E+03 -0.45738E-01 -0.74591E+00 4544 0.524E+00 0.227E+00 DAV: 2 -0.674706764977E+03 0.21171E-01 -0.22363E-01 5184 0.884E-01 0.916E-01 DAV: 3 -0.674701072111E+03 0.56929E-02 -0.23827E-02 5152 0.294E-01 0.437E-01 DAV: 4 -0.674700498676E+03 0.57344E-03 -0.44680E-03 5536 0.132E-01 0.194E-01 DAV: 5 -0.674700551293E+03 -0.52617E-04 -0.54480E-04 5728 0.482E-02 0.593E-02 DAV: 6 -0.674700561425E+03 -0.10132E-04 -0.10838E-04 5376 0.223E-02 0.255E-02 DAV: 7 -0.674700572097E+03 -0.10671E-04 -0.17796E-05 4160 0.927E-03 0.106E-02 DAV: 8 -0.674700575507E+03 -0.34106E-05 -0.43236E-06 3552 0.592E-03 5 F= -.68700658E+03 E0= -.68700658E+03 d E =-.480241E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.675223591766E+03 -0.52302E+00 -0.10942E+02 4224 0.201E+01 0.653E+00 DAV: 2 -0.675138304286E+03 0.85287E-01 -0.30931E+00 5184 0.322E+00 0.377E+00 DAV: 3 -0.675075513495E+03 0.62791E-01 -0.16051E-01 5280 0.827E-01 0.177E+00 DAV: 4 -0.675065525115E+03 0.99884E-02 -0.63645E-02 5600 0.475E-01 0.513E-01 DAV: 5 -0.675065204151E+03 0.32096E-03 -0.79552E-03 5376 0.201E-01 0.323E-01 DAV: 6 -0.675065134850E+03 0.69301E-04 -0.16510E-03 5888 0.804E-02 0.105E-01 DAV: 7 -0.675065024370E+03 0.11048E-03 -0.36318E-04 5248 0.437E-02 0.392E-02 DAV: 8 -0.675065012687E+03 0.11683E-04 -0.71199E-05 5184 0.170E-02 0.200E-02 DAV: 9 -0.675065005093E+03 0.75943E-05 -0.18235E-05 4256 0.124E-02 6 F= -.68729081E+03 E0= -.68729081E+03 d E =-.284239E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.675081729658E+03 -0.16717E-01 -0.55267E+00 4288 0.452E+00 0.139E+00 DAV: 2 -0.675077258949E+03 0.44707E-02 -0.16785E-01 5184 0.737E-01 0.905E-01 DAV: 3 -0.675074414227E+03 0.28447E-02 -0.61030E-03 5344 0.164E-01 0.534E-01 DAV: 4 -0.675073605750E+03 0.80848E-03 -0.45820E-03 5632 0.131E-01 0.135E-01 DAV: 5 -0.675073624693E+03 -0.18943E-04 -0.68189E-04 5344 0.545E-02 0.102E-01 DAV: 6 -0.675073635983E+03 -0.11290E-04 -0.10860E-04 5600 0.192E-02 0.438E-02 DAV: 7 -0.675073635770E+03 0.21323E-06 -0.30082E-05 4832 0.121E-02 7 F= -.68731749E+03 E0= -.68731749E+03 d E =-.310911E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.675200240522E+03 -0.12660E+00 -0.23080E+01 4224 0.908E+00 0.337E+00 DAV: 2 -0.675211439129E+03 -0.11199E-01 -0.74160E-01 5344 0.155E+00 0.192E+00 DAV: 3 -0.675198241145E+03 0.13198E-01 -0.32220E-02 5248 0.384E-01 0.907E-01 DAV: 4 -0.675196174029E+03 0.20671E-02 -0.13477E-02 5280 0.234E-01 0.243E-01 DAV: 5 -0.675196008737E+03 0.16529E-03 -0.22972E-03 5664 0.114E-01 0.104E-01 DAV: 6 -0.675195945722E+03 0.63015E-04 -0.35741E-04 5280 0.367E-02 0.494E-02 DAV: 7 -0.675195900395E+03 0.45328E-04 -0.12207E-04 5216 0.223E-02 0.231E-02 DAV: 8 -0.675195897471E+03 0.29238E-05 -0.18557E-05 3872 0.114E-02 8 F= -.68741882E+03 E0= -.68741882E+03 d E =-.101332E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.675195140360E+03 0.76003E-03 -0.23013E-01 4608 0.904E-01 0.324E-01 DAV: 2 -0.675195257284E+03 -0.11692E-03 -0.76595E-03 5344 0.156E-01 0.198E-01 DAV: 3 -0.675195135085E+03 0.12220E-03 -0.28370E-04 5248 0.359E-02 0.107E-01 DAV: 4 -0.675195117199E+03 0.17886E-04 -0.15973E-04 5248 0.251E-02 0.278E-02 DAV: 5 -0.675195120658E+03 -0.34592E-05 -0.26768E-05 4672 0.120E-02 9 F= -.68742013E+03 E0= -.68742013E+03 d E =-.102645E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.675334829763E+03 -0.13971E+00 -0.81890E+00 4224 0.529E+00 0.152E+00 DAV: 2 -0.675329161684E+03 0.56681E-02 -0.21901E-01 5184 0.830E-01 0.498E-01 DAV: 3 -0.675325622334E+03 0.35394E-02 -0.10369E-02 5152 0.204E-01 0.238E-01 DAV: 4 -0.675325126727E+03 0.49561E-03 -0.28423E-03 5632 0.105E-01 0.114E-01 DAV: 5 -0.675325095782E+03 0.30945E-04 -0.34201E-04 5376 0.419E-02 0.575E-02 DAV: 6 -0.675325081768E+03 0.14014E-04 -0.58627E-05 5696 0.164E-02 0.294E-02 DAV: 7 -0.675325071577E+03 0.10191E-04 -0.95175E-06 3616 0.960E-03 0.127E-02 DAV: 8 -0.675325068052E+03 0.35247E-05 -0.46611E-06 3392 0.617E-03 10 F= -.68752768E+03 E0= -.68752768E+03 d E =-.107550E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.675647284895E+03 -0.32221E+00 -0.73704E+01 4224 0.158E+01 0.447E+00 DAV: 2 -0.675602072585E+03 0.45212E-01 -0.19238E+00 5152 0.246E+00 0.150E+00 DAV: 3 -0.675569475841E+03 0.32597E-01 -0.98030E-02 5184 0.617E-01 0.704E-01 DAV: 4 -0.675565347021E+03 0.41288E-02 -0.23522E-02 5440 0.300E-01 0.349E-01 DAV: 5 -0.675565226183E+03 0.12084E-03 -0.30750E-03 5696 0.125E-01 0.170E-01 DAV: 6 -0.675565202954E+03 0.23229E-04 -0.47021E-04 6144 0.476E-02 0.824E-02 DAV: 7 -0.675565168703E+03 0.34252E-04 -0.10017E-04 6048 0.281E-02 0.393E-02 DAV: 8 -0.675565150103E+03 0.18600E-04 -0.35557E-05 4704 0.180E-02 0.114E-02 DAV: 9 -0.675565145266E+03 0.48365E-05 -0.95008E-06 3584 0.842E-03 11 F= -.68770067E+03 E0= -.68770067E+03 d E =-.280538E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.675700121199E+03 -0.13497E+00 -0.16112E+01 4224 0.715E+00 0.237E+00 DAV: 2 -0.675711452360E+03 -0.11331E-01 -0.42081E-01 5184 0.113E+00 0.105E+00 DAV: 3 -0.675704454559E+03 0.69978E-02 -0.18783E-02 5216 0.280E-01 0.584E-01 DAV: 4 -0.675702988694E+03 0.14659E-02 -0.64768E-03 5376 0.175E-01 0.176E-01 DAV: 5 -0.675702929136E+03 0.59558E-04 -0.97125E-04 5184 0.698E-02 0.659E-02 DAV: 6 -0.675702880821E+03 0.48315E-04 -0.20804E-04 5184 0.302E-02 0.303E-02 DAV: 7 -0.675702857253E+03 0.23568E-04 -0.37391E-05 5248 0.163E-02 0.138E-02 DAV: 8 -0.675702846419E+03 0.10834E-04 -0.11998E-05 3744 0.116E-02 0.792E-03 DAV: 9 -0.675702842921E+03 0.34977E-05 -0.93940E-06 3648 0.860E-03 12 F= -.68781279E+03 E0= -.68781279E+03 d E =-.112116E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.675726089901E+03 -0.23243E-01 -0.32802E+00 4288 0.324E+00 0.107E+00 DAV: 2 -0.675728421619E+03 -0.23317E-02 -0.86251E-02 5216 0.516E-01 0.464E-01 DAV: 3 -0.675726987208E+03 0.14344E-02 -0.38721E-03 5216 0.128E-01 0.246E-01 DAV: 4 -0.675726683171E+03 0.30404E-03 -0.12420E-03 5376 0.773E-02 0.785E-02 DAV: 5 -0.675726664713E+03 0.18458E-04 -0.20267E-04 5248 0.319E-02 0.297E-02 DAV: 6 -0.675726651509E+03 0.13204E-04 -0.40293E-05 4992 0.134E-02 0.134E-02 DAV: 7 -0.675726644589E+03 0.69200E-05 -0.71382E-06 3552 0.731E-03 13 F= -.68782505E+03 E0= -.68782505E+03 d E =-.124382E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.675776344582E+03 -0.49693E-01 -0.78695E+00 4224 0.507E+00 0.921E-01 DAV: 2 -0.675787302975E+03 -0.10958E-01 -0.17868E-01 5248 0.762E-01 0.541E-01 DAV: 3 -0.675785422960E+03 0.18800E-02 -0.58470E-03 5216 0.163E-01 0.315E-01 DAV: 4 -0.675784834196E+03 0.58876E-03 -0.26487E-03 5184 0.110E-01 0.973E-02 DAV: 5 -0.675784793136E+03 0.41060E-04 -0.41673E-04 5216 0.557E-02 0.374E-02 DAV: 6 -0.675784800611E+03 -0.74753E-05 -0.16466E-04 5376 0.247E-02 0.277E-02 DAV: 7 -0.675784796161E+03 0.44506E-05 -0.13946E-05 3744 0.921E-03 14 F= -.68788389E+03 E0= -.68788389E+03 d E =-.588398E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.675797302138E+03 -0.12502E-01 -0.28707E+01 4224 0.969E+00 0.174E+00 DAV: 2 -0.675837423988E+03 -0.40122E-01 -0.65482E-01 5216 0.146E+00 0.104E+00 DAV: 3 -0.675830573494E+03 0.68505E-02 -0.20949E-02 5216 0.308E-01 0.608E-01 DAV: 4 -0.675828328427E+03 0.22451E-02 -0.98048E-03 5184 0.210E-01 0.186E-01 DAV: 5 -0.675828172427E+03 0.15600E-03 -0.15616E-03 5184 0.107E-01 0.721E-02 DAV: 6 -0.675828197136E+03 -0.24709E-04 -0.61124E-04 5280 0.478E-02 0.537E-02 DAV: 7 -0.675828180522E+03 0.16614E-04 -0.58741E-05 5152 0.176E-02 0.319E-02 DAV: 8 -0.675828178278E+03 0.22446E-05 -0.16384E-05 3808 0.933E-03 15 F= -.68792858E+03 E0= -.68792858E+03 d E =-.103531E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.675871920292E+03 -0.43740E-01 -0.56016E+00 4224 0.434E+00 0.116E+00 DAV: 2 -0.675876127944E+03 -0.42077E-02 -0.13520E-01 5248 0.664E-01 0.529E-01 DAV: 3 -0.675874040775E+03 0.20872E-02 -0.69062E-03 5184 0.177E-01 0.281E-01 DAV: 4 -0.675873650854E+03 0.38992E-03 -0.18085E-03 5472 0.947E-02 0.104E-01 DAV: 5 -0.675873651716E+03 -0.86246E-06 -0.30430E-04 5824 0.392E-02 0.398E-02 DAV: 6 -0.675873659269E+03 -0.75530E-05 -0.79774E-05 5216 0.183E-02 16 F= -.68798546E+03 E0= -.68798546E+03 d E =-.568763E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.675887715023E+03 -0.14063E-01 -0.19850E+01 4224 0.818E+00 0.222E+00 DAV: 2 -0.675902633710E+03 -0.14919E-01 -0.48187E-01 5248 0.125E+00 0.998E-01 DAV: 3 -0.675895258693E+03 0.73750E-02 -0.24010E-02 5184 0.331E-01 0.530E-01 DAV: 4 -0.675893846353E+03 0.14123E-02 -0.64746E-03 5472 0.180E-01 0.192E-01 DAV: 5 -0.675893831561E+03 0.14793E-04 -0.10620E-03 5792 0.735E-02 0.756E-02 DAV: 6 -0.675893846529E+03 -0.14968E-04 -0.28761E-04 5280 0.346E-02 0.467E-02 DAV: 7 -0.675893848690E+03 -0.21614E-05 -0.33668E-05 5216 0.152E-02 17 F= -.68802723E+03 E0= -.68802723E+03 d E =-.986446E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.675920775747E+03 -0.26929E-01 -0.41401E+00 4224 0.374E+00 0.101E+00 DAV: 2 -0.675923166764E+03 -0.23910E-02 -0.10871E-01 5344 0.598E-01 0.459E-01 DAV: 3 -0.675921693126E+03 0.14736E-02 -0.52023E-03 5184 0.147E-01 0.227E-01 DAV: 4 -0.675921477671E+03 0.21546E-03 -0.14814E-03 5504 0.804E-02 0.791E-02 DAV: 5 -0.675921481908E+03 -0.42372E-05 -0.18811E-04 5568 0.348E-02 0.326E-02 DAV: 6 -0.675921487642E+03 -0.57346E-05 -0.49605E-05 5280 0.147E-02 18 F= -.68806616E+03 E0= -.68806616E+03 d E =-.389376E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.675924402299E+03 -0.29204E-02 -0.82995E+00 4224 0.530E+00 0.144E+00 DAV: 2 -0.675929127875E+03 -0.47256E-02 -0.21843E-01 5344 0.850E-01 0.651E-01 DAV: 3 -0.675926192476E+03 0.29354E-02 -0.10466E-02 5184 0.209E-01 0.323E-01 DAV: 4 -0.675925744755E+03 0.44772E-03 -0.30064E-03 5472 0.115E-01 0.112E-01 DAV: 5 -0.675925743438E+03 0.13167E-05 -0.38390E-04 5568 0.499E-02 0.464E-02 DAV: 6 -0.675925749456E+03 -0.60182E-05 -0.10357E-04 5440 0.212E-02 0.226E-02 DAV: 7 -0.675925747236E+03 0.22202E-05 -0.13809E-05 3968 0.104E-02 19 F= -.68808646E+03 E0= -.68808646E+03 d E =-.592368E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.675953619335E+03 -0.27870E-01 -0.57911E+00 4224 0.460E+00 0.139E+00 DAV: 2 -0.675958347350E+03 -0.47280E-02 -0.16070E-01 5248 0.732E-01 0.498E-01 DAV: 3 -0.675956533801E+03 0.18135E-02 -0.59745E-03 5184 0.160E-01 0.269E-01 DAV: 4 -0.675956249297E+03 0.28450E-03 -0.27551E-03 5536 0.111E-01 0.104E-01 DAV: 5 -0.675956257314E+03 -0.80173E-05 -0.37341E-04 5408 0.448E-02 0.595E-02 DAV: 6 -0.675956269050E+03 -0.11736E-04 -0.12006E-04 5216 0.213E-02 0.312E-02 DAV: 7 -0.675956270638E+03 -0.15878E-05 -0.13371E-05 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DAV: 3 -0.676221346054E+03 0.25781E-02 -0.57104E-03 5504 0.167E-01 0.324E-01 DAV: 4 -0.676220588539E+03 0.75752E-03 -0.34195E-03 5248 0.136E-01 0.784E-02 DAV: 5 -0.676220577485E+03 0.11054E-04 -0.55413E-04 5248 0.544E-02 0.466E-02 DAV: 6 -0.676220573679E+03 0.38064E-05 -0.17134E-04 5056 0.262E-02 0.274E-02 DAV: 7 -0.676220568295E+03 0.53838E-05 -0.17915E-05 3968 0.135E-02 46 F= -.68844891E+03 E0= -.68844891E+03 d E =-.162201E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676224773626E+03 -0.41999E-02 -0.29015E+00 4224 0.319E+00 0.639E-01 DAV: 2 -0.676229400059E+03 -0.46264E-02 -0.67810E-02 5088 0.481E-01 0.334E-01 DAV: 3 -0.676228673494E+03 0.72657E-03 -0.21070E-03 5408 0.101E-01 0.177E-01 DAV: 4 -0.676228484106E+03 0.18939E-03 -0.93644E-04 5152 0.656E-02 0.581E-02 DAV: 5 -0.676228469259E+03 0.14847E-04 -0.13542E-04 5600 0.317E-02 0.224E-02 DAV: 6 -0.676228471953E+03 -0.26940E-05 -0.39394E-05 4992 0.119E-02 47 F= -.68845885E+03 E0= -.68845885E+03 d E =-.993982E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676227172047E+03 0.12972E-02 -0.18685E+00 4224 0.256E+00 0.514E-01 DAV: 2 -0.676230159060E+03 -0.29870E-02 -0.43621E-02 5088 0.386E-01 0.266E-01 DAV: 3 -0.676229694365E+03 0.46470E-03 -0.13610E-03 5440 0.816E-02 0.140E-01 DAV: 4 -0.676229575299E+03 0.11907E-03 -0.59151E-04 5152 0.522E-02 0.457E-02 DAV: 5 -0.676229566192E+03 0.91068E-05 -0.84894E-05 5536 0.251E-02 48 F= -.68846157E+03 E0= -.68846157E+03 d E =-.126669E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676235556193E+03 -0.59809E-02 -0.41987E+00 4224 0.384E+00 0.651E-01 DAV: 2 -0.676242127142E+03 -0.65709E-02 -0.94259E-02 5184 0.560E-01 0.411E-01 DAV: 3 -0.676241193190E+03 0.93395E-03 -0.25931E-03 5536 0.111E-01 0.251E-01 DAV: 4 -0.676240900884E+03 0.29231E-03 -0.18325E-03 5184 0.950E-02 0.692E-02 DAV: 5 -0.676240883814E+03 0.17070E-04 -0.28214E-04 5440 0.425E-02 0.303E-02 DAV: 6 -0.676240884055E+03 -0.24165E-06 -0.95542E-05 5120 0.186E-02 49 F= -.68847342E+03 E0= -.68847342E+03 d E =-.118462E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676238215409E+03 0.26684E-02 -0.55062E+00 4224 0.440E+00 0.744E-01 DAV: 2 -0.676246808999E+03 -0.85936E-02 -0.12336E-01 5184 0.641E-01 0.471E-01 DAV: 3 -0.676245580566E+03 0.12284E-02 -0.34536E-03 5536 0.128E-01 0.288E-01 DAV: 4 -0.676245187880E+03 0.39269E-03 -0.23713E-03 5184 0.109E-01 0.793E-02 DAV: 5 -0.676245166646E+03 0.21234E-04 -0.36723E-04 5376 0.485E-02 0.350E-02 DAV: 6 -0.676245166945E+03 -0.29904E-06 -0.13058E-04 5088 0.218E-02 0.208E-02 DAV: 7 -0.676245161625E+03 0.53204E-05 -0.13367E-05 3488 0.111E-02 50 F= -.68847830E+03 E0= -.68847830E+03 d E =-.167234E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676248313319E+03 -0.31464E-02 -0.34225E+00 4224 0.345E+00 0.569E-01 DAV: 2 -0.676254167379E+03 -0.58541E-02 -0.77046E-02 5024 0.501E-01 0.273E-01 DAV: 3 -0.676253498573E+03 0.66881E-03 -0.19829E-03 5472 0.941E-02 0.160E-01 DAV: 4 -0.676253300819E+03 0.19775E-03 -0.12781E-03 5184 0.812E-02 0.525E-02 DAV: 5 -0.676253296259E+03 0.45595E-05 -0.19035E-04 5184 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5312 0.128E-01 0.245E-01 DAV: 4 -0.676265095138E+03 0.21550E-03 -0.18236E-03 5248 0.886E-02 0.853E-02 DAV: 5 -0.676265075478E+03 0.19660E-04 -0.25056E-04 5856 0.444E-02 0.293E-02 DAV: 6 -0.676265082454E+03 -0.69761E-05 -0.67457E-05 4992 0.150E-02 53 F= -.68850951E+03 E0= -.68850951E+03 d E =-.105296E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676263071815E+03 0.20037E-02 -0.10420E+00 4288 0.190E+00 0.381E-01 DAV: 2 -0.676265103098E+03 -0.20313E-02 -0.26159E-02 5120 0.296E-01 0.209E-01 DAV: 3 -0.676264913830E+03 0.18927E-03 -0.67551E-04 5280 0.564E-02 0.112E-01 DAV: 4 -0.676264868130E+03 0.45700E-04 -0.36489E-04 5248 0.402E-02 0.393E-02 DAV: 5 -0.676264863508E+03 0.46220E-05 -0.51118E-05 5312 0.203E-02 54 F= -.68851071E+03 E0= -.68851071E+03 d E =-.117306E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676269125556E+03 -0.42574E-02 -0.19986E+00 4224 0.262E+00 0.390E-01 DAV: 2 -0.676273062159E+03 -0.39366E-02 -0.47330E-02 4992 0.394E-01 0.201E-01 DAV: 3 -0.676272779631E+03 0.28253E-03 -0.99686E-04 5568 0.690E-02 0.126E-01 DAV: 4 -0.676272684210E+03 0.95420E-04 -0.78528E-04 5152 0.641E-02 0.417E-02 DAV: 5 -0.676272682673E+03 0.15373E-05 -0.12503E-04 5184 0.260E-02 0.217E-02 DAV: 6 -0.676272681907E+03 0.76628E-06 -0.47124E-05 5024 0.134E-02 55 F= -.68851912E+03 E0= -.68851912E+03 d E =-.841472E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676264592773E+03 0.80899E-02 -0.78756E+00 4224 0.521E+00 0.774E-01 DAV: 2 -0.676280033192E+03 -0.15440E-01 -0.18603E-01 4992 0.782E-01 0.400E-01 DAV: 3 -0.676278906637E+03 0.11266E-02 -0.39971E-03 5568 0.137E-01 0.251E-01 DAV: 4 -0.676278509107E+03 0.39753E-03 -0.30520E-03 5152 0.127E-01 0.831E-02 DAV: 5 -0.676278504962E+03 0.41448E-05 -0.49538E-04 5184 0.516E-02 0.435E-02 DAV: 6 -0.676278500868E+03 0.40936E-05 -0.19002E-04 5152 0.271E-02 0.222E-02 DAV: 7 -0.676278496445E+03 0.44237E-05 -0.15949E-05 3872 0.108E-02 56 F= -.68852610E+03 E0= -.68852610E+03 d E =-.153904E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676281908577E+03 -0.34077E-02 -0.16566E+00 4224 0.231E+00 0.329E-01 DAV: 2 -0.676285468087E+03 -0.35595E-02 -0.40267E-02 4960 0.352E-01 0.190E-01 DAV: 3 -0.676285272906E+03 0.19518E-03 -0.70128E-04 5568 0.572E-02 0.125E-01 DAV: 4 -0.676285210694E+03 0.62212E-04 -0.64648E-04 5184 0.559E-02 0.427E-02 DAV: 5 -0.676285213785E+03 -0.30910E-05 -0.11038E-04 5184 0.237E-02 0.197E-02 DAV: 6 -0.676285215315E+03 -0.15296E-05 -0.32823E-05 4992 0.109E-02 57 F= -.68853373E+03 E0= -.68853373E+03 d E =-.763153E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676277736808E+03 0.74770E-02 -0.79295E+00 4224 0.504E+00 0.720E-01 DAV: 2 -0.676294744444E+03 -0.17008E-01 -0.19245E-01 4992 0.769E-01 0.416E-01 DAV: 3 -0.676293814449E+03 0.92999E-03 -0.32878E-03 5536 0.124E-01 0.273E-01 DAV: 4 -0.676293525350E+03 0.28910E-03 -0.30031E-03 5184 0.120E-01 0.929E-02 DAV: 5 -0.676293541275E+03 -0.15926E-04 -0.51557E-04 5152 0.518E-02 0.423E-02 DAV: 6 -0.676293550115E+03 -0.88400E-05 -0.14604E-04 5056 0.229E-02 0.210E-02 DAV: 7 -0.676293544657E+03 0.54578E-05 -0.15507E-05 3872 0.102E-02 58 F= -.68854403E+03 E0= -.68854403E+03 d E =-.179350E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676220668145E+03 0.72882E-01 -0.31702E+01 4224 0.101E+01 0.143E+00 DAV: 2 -0.676288534138E+03 -0.67866E-01 -0.76752E-01 4992 0.154E+00 0.836E-01 DAV: 3 -0.676284804935E+03 0.37292E-02 -0.13168E-02 5536 0.248E-01 0.556E-01 DAV: 4 -0.676283564315E+03 0.12406E-02 -0.11843E-02 5184 0.238E-01 0.191E-01 DAV: 5 -0.676283631402E+03 -0.67087E-04 -0.20706E-03 5152 0.104E-01 0.852E-02 DAV: 6 -0.676283670336E+03 -0.38934E-04 -0.56821E-04 5024 0.451E-02 0.426E-02 DAV: 7 -0.676283648972E+03 0.21364E-04 -0.70812E-05 5280 0.209E-02 0.232E-02 DAV: 8 -0.676283648671E+03 0.30077E-06 -0.29994E-05 5152 0.104E-02 59 F= -.68853799E+03 E0= -.68853799E+03 d E =-.118941E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676265625218E+03 0.18024E-01 -0.14269E+01 4224 0.676E+00 0.983E-01 DAV: 2 -0.676296463877E+03 -0.30839E-01 -0.35080E-01 5024 0.104E+00 0.558E-01 DAV: 3 -0.676294697968E+03 0.17659E-02 -0.60339E-03 5536 0.169E-01 0.355E-01 DAV: 4 -0.676294194940E+03 0.50303E-03 -0.54544E-03 5184 0.159E-01 0.121E-01 DAV: 5 -0.676294224099E+03 -0.29159E-04 -0.88254E-04 5152 0.678E-02 0.538E-02 DAV: 6 -0.676294243223E+03 -0.19124E-04 -0.24419E-04 5024 0.296E-02 0.270E-02 DAV: 7 -0.676294235464E+03 0.77591E-05 -0.24678E-05 4640 0.123E-02 60 F= -.68854601E+03 E0= -.68854601E+03 d E =-.199058E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676292666683E+03 0.15765E-02 -0.42051E+00 4224 0.369E+00 0.740E-01 DAV: 2 -0.676301962679E+03 -0.92960E-02 -0.10867E-01 5056 0.591E-01 0.328E-01 DAV: 3 -0.676301316647E+03 0.64603E-03 -0.21492E-03 5440 0.106E-01 0.182E-01 DAV: 4 -0.676301176843E+03 0.13980E-03 -0.14640E-03 5184 0.805E-02 0.631E-02 DAV: 5 -0.676301172806E+03 0.40370E-05 -0.22800E-04 5440 0.381E-02 0.280E-02 DAV: 6 -0.676301175991E+03 -0.31851E-05 -0.48094E-05 5056 0.131E-02 61 F= -.68855514E+03 E0= -.68855514E+03 d E =-.913093E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676298561869E+03 0.26109E-02 -0.13887E+00 4224 0.212E+00 0.427E-01 DAV: 2 -0.676301663996E+03 -0.31021E-02 -0.36155E-02 5056 0.340E-01 0.188E-01 DAV: 3 -0.676301453859E+03 0.21014E-03 -0.71287E-04 5472 0.610E-02 0.105E-01 DAV: 4 -0.676301407396E+03 0.46463E-04 -0.48450E-04 5184 0.468E-02 0.365E-02 DAV: 5 -0.676301406067E+03 0.13288E-05 -0.77983E-05 5440 0.222E-02 62 F= -.68855662E+03 E0= -.68855662E+03 d E =-.106118E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676303935160E+03 -0.25278E-02 -0.28062E+00 4224 0.304E+00 0.572E-01 DAV: 2 -0.676309946398E+03 -0.60112E-02 -0.68750E-02 4992 0.468E-01 0.256E-01 DAV: 3 -0.676309576613E+03 0.36978E-03 -0.13014E-03 5568 0.794E-02 0.154E-01 DAV: 4 -0.676309518718E+03 0.57895E-04 -0.11911E-03 4992 0.738E-02 0.475E-02 DAV: 5 -0.676309512899E+03 0.58189E-05 -0.18459E-04 5312 0.305E-02 0.270E-02 DAV: 6 -0.676309512470E+03 0.42892E-06 -0.66718E-05 5024 0.151E-02 63 F= -.68856551E+03 E0= -.68856551E+03 d E =-.889445E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676295840638E+03 0.13672E-01 -0.94649E+00 4224 0.558E+00 0.106E+00 DAV: 2 -0.676316066424E+03 -0.20226E-01 -0.23140E-01 4992 0.859E-01 0.472E-01 DAV: 3 -0.676314801039E+03 0.12654E-02 -0.44312E-03 5568 0.146E-01 0.283E-01 DAV: 4 -0.676314586241E+03 0.21480E-03 -0.39701E-03 4992 0.135E-01 0.866E-02 DAV: 5 -0.676314569691E+03 0.16549E-04 -0.61693E-04 5344 0.555E-02 0.502E-02 DAV: 6 -0.676314566468E+03 0.32236E-05 -0.22673E-04 5024 0.281E-02 0.253E-02 DAV: 7 -0.676314563876E+03 0.25918E-05 -0.16457E-05 4288 0.107E-02 64 F= -.68857200E+03 E0= -.68857200E+03 d E =-.153790E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676317664282E+03 -0.30978E-02 -0.17842E+00 4224 0.234E+00 0.381E-01 DAV: 2 -0.676321560156E+03 -0.38959E-02 -0.44345E-02 5024 0.365E-01 0.198E-01 DAV: 3 -0.676321308701E+03 0.25146E-03 -0.75384E-04 5504 0.612E-02 0.123E-01 DAV: 4 -0.676321258445E+03 0.50255E-04 -0.74085E-04 5120 0.546E-02 0.413E-02 DAV: 5 -0.676321258536E+03 -0.90775E-07 -0.11608E-04 5472 0.250E-02 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dE d eps ncg rms rms(c) DAV: 1 -0.676331299468E+03 -0.19133E-02 -0.12966E+00 4224 0.204E+00 0.385E-01 DAV: 2 -0.676333909058E+03 -0.26096E-02 -0.31632E-02 5056 0.316E-01 0.202E-01 DAV: 3 -0.676333693440E+03 0.21562E-03 -0.66223E-04 5536 0.587E-02 0.122E-01 DAV: 4 -0.676333640483E+03 0.52957E-04 -0.48534E-04 5088 0.451E-02 0.338E-02 DAV: 5 -0.676333641108E+03 -0.62455E-06 -0.79396E-05 5280 0.202E-02 69 F= -.68859345E+03 E0= -.68859345E+03 d E =-.561735E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676328734965E+03 0.49055E-02 -0.33360E+00 4224 0.326E+00 0.619E-01 DAV: 2 -0.676335524378E+03 -0.67894E-02 -0.81827E-02 5056 0.508E-01 0.323E-01 DAV: 3 -0.676334979205E+03 0.54517E-03 -0.16933E-03 5536 0.941E-02 0.195E-01 DAV: 4 -0.676334845063E+03 0.13414E-03 -0.12459E-03 5120 0.725E-02 0.542E-02 DAV: 5 -0.676334845957E+03 -0.89365E-06 -0.20925E-04 5248 0.329E-02 0.263E-02 DAV: 6 -0.676334847754E+03 -0.17977E-05 -0.37844E-05 5024 0.115E-02 70 F= -.68859683E+03 E0= -.68859683E+03 d E =-.899890E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676335143338E+03 -0.29738E-03 -0.17836E+00 4288 0.244E+00 0.437E-01 DAV: 2 -0.676338664217E+03 -0.35209E-02 -0.41757E-02 4992 0.372E-01 0.203E-01 DAV: 3 -0.676338404825E+03 0.25939E-03 -0.83780E-04 5568 0.643E-02 0.119E-01 DAV: 4 -0.676338339315E+03 0.65510E-04 -0.56173E-04 5088 0.500E-02 0.345E-02 DAV: 5 -0.676338341012E+03 -0.16968E-05 -0.92044E-05 5280 0.221E-02 71 F= -.68860267E+03 E0= -.68860267E+03 d E =-.583765E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676329727845E+03 0.86115E-02 -0.46123E+00 4224 0.392E+00 0.707E-01 DAV: 2 -0.676338814473E+03 -0.90866E-02 -0.10799E-01 4992 0.598E-01 0.329E-01 DAV: 3 -0.676338130082E+03 0.68439E-03 -0.21640E-03 5568 0.104E-01 0.192E-01 DAV: 4 -0.676337956241E+03 0.17384E-03 -0.14486E-03 5088 0.803E-02 0.555E-02 DAV: 5 -0.676337958360E+03 -0.21186E-05 -0.23966E-04 5312 0.358E-02 0.294E-02 DAV: 6 -0.676337960013E+03 -0.16537E-05 -0.63735E-05 5056 0.156E-02 72 F= -.68860605E+03 E0= -.68860605E+03 d E =-.922018E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676338470063E+03 -0.51170E-03 -0.13519E+00 4352 0.212E+00 0.428E-01 DAV: 2 -0.676341106204E+03 -0.26361E-02 -0.32002E-02 4992 0.324E-01 0.182E-01 DAV: 3 -0.676340870212E+03 0.23599E-03 -0.67898E-04 5568 0.592E-02 0.102E-01 DAV: 4 -0.676340822281E+03 0.47931E-04 -0.40246E-04 5056 0.425E-02 0.295E-02 DAV: 5 -0.676340826423E+03 -0.41415E-05 -0.65084E-05 5216 0.184E-02 73 F= -.68861113E+03 E0= -.68861113E+03 d E =-.507687E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676330222444E+03 0.10600E-01 -0.58537E+00 4224 0.441E+00 0.887E-01 DAV: 2 -0.676341586900E+03 -0.11364E-01 -0.13853E-01 4992 0.674E-01 0.381E-01 DAV: 3 -0.676340537581E+03 0.10493E-02 -0.29366E-03 5568 0.124E-01 0.214E-01 DAV: 4 -0.676340311700E+03 0.22588E-03 -0.17640E-03 5056 0.895E-02 0.612E-02 DAV: 5 -0.676340324497E+03 -0.12798E-04 -0.29478E-04 5280 0.393E-02 0.303E-02 DAV: 6 -0.676340328466E+03 -0.39684E-05 -0.39763E-05 4992 0.120E-02 74 F= -.68861522E+03 E0= -.68861522E+03 d E =-.917044E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676340573500E+03 -0.24900E-03 -0.15515E+00 4352 0.231E+00 0.379E-01 DAV: 2 -0.676343499891E+03 -0.29264E-02 -0.35427E-02 4992 0.342E-01 0.200E-01 DAV: 3 -0.676343268009E+03 0.23188E-03 -0.72717E-04 5568 0.614E-02 0.119E-01 DAV: 4 -0.676343220680E+03 0.47329E-04 -0.49735E-04 5056 0.482E-02 0.328E-02 DAV: 5 -0.676343221873E+03 -0.11934E-05 -0.80038E-05 5280 0.214E-02 75 F= -.68862091E+03 E0= -.68862091E+03 d E =-.569060E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676323548172E+03 0.19673E-01 -0.10817E+01 4224 0.609E+00 0.100E+00 DAV: 2 -0.676343773709E+03 -0.20226E-01 -0.24622E-01 4992 0.903E-01 0.527E-01 DAV: 3 -0.676342130305E+03 0.16434E-02 -0.50300E-03 5568 0.163E-01 0.315E-01 DAV: 4 -0.676341780663E+03 0.34964E-03 -0.34545E-03 5056 0.127E-01 0.856E-02 DAV: 5 -0.676341778906E+03 0.17574E-05 -0.56037E-04 5344 0.566E-02 0.393E-02 DAV: 6 -0.676341788875E+03 -0.99695E-05 -0.10428E-04 4992 0.189E-02 0.229E-02 DAV: 7 -0.676341787702E+03 0.11726E-05 -0.12066E-05 3904 0.100E-02 76 F= -.68862687E+03 E0= -.68862687E+03 d E =-.116458E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676342438196E+03 -0.64932E-03 -0.15539E+00 4224 0.231E+00 0.371E-01 DAV: 2 -0.676345494037E+03 -0.30558E-02 -0.36009E-02 4992 0.345E-01 0.180E-01 DAV: 3 -0.676345256974E+03 0.23706E-03 -0.67589E-04 5568 0.606E-02 0.107E-01 DAV: 4 -0.676345198178E+03 0.58796E-04 -0.55568E-04 5184 0.521E-02 0.335E-02 DAV: 5 -0.676345196591E+03 0.15868E-05 -0.96735E-05 5184 0.234E-02 77 F= -.68863233E+03 E0= -.68863233E+03 d E =-.546579E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676322580354E+03 0.22618E-01 -0.13970E+01 4224 0.693E+00 0.112E+00 DAV: 2 -0.676350012638E+03 -0.27432E-01 -0.32336E-01 4992 0.103E+00 0.540E-01 DAV: 3 -0.676347926431E+03 0.20862E-02 -0.60009E-03 5568 0.182E-01 0.322E-01 DAV: 4 -0.676347412751E+03 0.51368E-03 -0.48557E-03 5184 0.154E-01 0.996E-02 DAV: 5 -0.676347395444E+03 0.17307E-04 -0.85860E-04 5184 0.700E-02 0.474E-02 DAV: 6 -0.676347406647E+03 -0.11203E-04 -0.16454E-04 5120 0.239E-02 0.272E-02 DAV: 7 -0.676347402103E+03 0.45441E-05 -0.13150E-05 3808 0.114E-02 78 F= -.68864071E+03 E0= -.68864071E+03 d E =-.138393E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676350131727E+03 -0.27251E-02 -0.15051E+00 4224 0.229E+00 0.470E-01 DAV: 2 -0.676353083645E+03 -0.29519E-02 -0.36575E-02 4992 0.352E-01 0.239E-01 DAV: 3 -0.676352788400E+03 0.29524E-03 -0.90884E-04 5568 0.708E-02 0.136E-01 DAV: 4 -0.676352713179E+03 0.75222E-04 -0.51759E-04 5184 0.491E-02 0.392E-02 DAV: 5 -0.676352711570E+03 0.16089E-05 -0.96913E-05 5440 0.242E-02 79 F= -.68864663E+03 E0= -.68864663E+03 d E =-.592105E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676351615290E+03 0.10979E-02 -0.13062E+00 4224 0.213E+00 0.441E-01 DAV: 2 -0.676354184447E+03 -0.25692E-02 -0.31707E-02 4992 0.327E-01 0.221E-01 DAV: 3 -0.676353931442E+03 0.25301E-03 -0.77693E-04 5568 0.656E-02 0.125E-01 DAV: 4 -0.676353866457E+03 0.64984E-04 -0.42813E-04 5184 0.450E-02 0.355E-02 DAV: 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DAV: 6 -0.676357361814E+03 -0.10821E-05 -0.52490E-05 5056 0.133E-02 82 F= -.68865434E+03 E0= -.68865434E+03 d E =-.598850E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676358244960E+03 -0.88423E-03 -0.56773E-01 4224 0.141E+00 0.216E-01 DAV: 2 -0.676359369650E+03 -0.11247E-02 -0.12952E-02 4992 0.206E-01 0.111E-01 DAV: 3 -0.676359290990E+03 0.78659E-04 -0.24060E-04 5568 0.358E-02 0.657E-02 DAV: 4 -0.676359273425E+03 0.17566E-04 -0.17181E-04 5152 0.285E-02 0.224E-02 DAV: 5 -0.676359273147E+03 0.27831E-06 -0.31977E-05 5088 0.141E-02 83 F= -.68865753E+03 E0= -.68865753E+03 d E =-.318440E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676351467763E+03 0.78057E-02 -0.51000E+00 4224 0.423E+00 0.648E-01 DAV: 2 -0.676361543896E+03 -0.10076E-01 -0.11621E-01 4992 0.617E-01 0.332E-01 DAV: 3 -0.676360816605E+03 0.72729E-03 -0.21657E-03 5568 0.108E-01 0.197E-01 DAV: 4 -0.676360658429E+03 0.15818E-03 -0.15568E-03 5152 0.850E-02 0.671E-02 DAV: 5 -0.676360656176E+03 0.22535E-05 -0.29127E-04 5632 0.423E-02 0.257E-02 DAV: 6 -0.676360660870E+03 -0.46943E-05 -0.41478E-05 5056 0.127E-02 84 F= -.68866274E+03 E0= -.68866274E+03 d E =-.839551E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676359164567E+03 0.14916E-02 -0.38997E-01 4224 0.117E+00 0.180E-01 DAV: 2 -0.676359941549E+03 -0.77698E-03 -0.89509E-03 4992 0.171E-01 0.918E-02 DAV: 3 -0.676359887280E+03 0.54269E-04 -0.16573E-04 5568 0.296E-02 0.547E-02 DAV: 4 -0.676359875059E+03 0.12221E-04 -0.11989E-04 5152 0.239E-02 0.186E-02 DAV: 5 -0.676359874733E+03 0.32682E-06 -0.20804E-05 4128 0.118E-02 85 F= -.68866301E+03 E0= -.68866301E+03 d E =-.866571E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676360459298E+03 -0.58424E-03 -0.34657E-01 4224 0.110E+00 0.249E-01 DAV: 2 -0.676361166335E+03 -0.70704E-03 -0.83819E-03 4992 0.166E-01 0.104E-01 DAV: 3 -0.676361099105E+03 0.67230E-04 -0.17780E-04 5568 0.310E-02 0.577E-02 DAV: 4 -0.676361084905E+03 0.14201E-04 -0.10667E-04 5120 0.225E-02 0.155E-02 DAV: 5 -0.676361085584E+03 -0.67965E-06 -0.20217E-05 4128 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DAV: 1 -0.676362822468E+03 0.84842E-03 -0.22030E+00 4224 0.279E+00 0.440E-01 DAV: 2 -0.676367020299E+03 -0.41978E-02 -0.48491E-02 5024 0.406E-01 0.210E-01 DAV: 3 -0.676366708989E+03 0.31131E-03 -0.10033E-03 5568 0.693E-02 0.123E-01 DAV: 4 -0.676366642549E+03 0.66441E-04 -0.68186E-04 5120 0.535E-02 0.348E-02 DAV: 5 -0.676366644392E+03 -0.18432E-05 -0.11157E-04 5312 0.246E-02 0.182E-02 DAV: 6 -0.676366645084E+03 -0.69250E-06 -0.21713E-05 4608 0.894E-03 99 F= -.68869268E+03 E0= -.68869268E+03 d E =-.870732E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676367896604E+03 -0.12522E-02 -0.19409E-01 4288 0.817E-01 0.139E-01 DAV: 2 -0.676368269324E+03 -0.37272E-03 -0.43397E-03 5024 0.120E-01 0.700E-02 DAV: 3 -0.676368238678E+03 0.30646E-04 -0.80656E-05 5568 0.203E-02 0.416E-02 DAV: 4 -0.676368231630E+03 0.70480E-05 -0.68506E-05 5184 0.167E-02 100 F= -.68869450E+03 E0= -.68869450E+03 d E =-.182397E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676368534618E+03 -0.29594E-03 -0.17523E+00 4224 0.246E+00 0.425E-01 DAV: 2 -0.676371961600E+03 -0.34270E-02 -0.39638E-02 5024 0.363E-01 0.210E-01 DAV: 3 -0.676371705686E+03 0.25591E-03 -0.73385E-04 5568 0.610E-02 0.124E-01 DAV: 4 -0.676371654808E+03 0.50877E-04 -0.60008E-04 5152 0.492E-02 0.290E-02 DAV: 5 -0.676371655750E+03 -0.94161E-06 -0.10135E-04 5248 0.227E-02 0.165E-02 DAV: 6 -0.676371656252E+03 -0.50241E-06 -0.15458E-05 4544 0.721E-03 101 F= -.68869863E+03 E0= -.68869863E+03 d E =-.595959E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676360055835E+03 0.11600E-01 -0.69931E+00 4224 0.491E+00 0.844E-01 DAV: 2 -0.676373701349E+03 -0.13646E-01 -0.15758E-01 5056 0.725E-01 0.418E-01 DAV: 3 -0.676372674083E+03 0.10273E-02 -0.28883E-03 5568 0.121E-01 0.248E-01 DAV: 4 -0.676372464690E+03 0.20939E-03 -0.23544E-03 5120 0.976E-02 0.569E-02 DAV: 5 -0.676372470427E+03 -0.57371E-05 -0.39671E-04 5216 0.447E-02 0.328E-02 DAV: 6 -0.676372472311E+03 -0.18842E-05 -0.58362E-05 5088 0.139E-02 102 F= -.68870086E+03 E0= -.68870086E+03 d E =-.818933E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676371975750E+03 0.49468E-03 -0.13439E+00 4224 0.215E+00 0.364E-01 DAV: 2 -0.676374660049E+03 -0.26843E-02 -0.30417E-02 5056 0.316E-01 0.173E-01 DAV: 3 -0.676374502170E+03 0.15788E-03 -0.57977E-04 5536 0.520E-02 0.102E-01 DAV: 4 -0.676374478498E+03 0.23671E-04 -0.40157E-04 5088 0.408E-02 0.257E-02 DAV: 5 -0.676374481377E+03 -0.28782E-05 -0.62394E-05 5312 0.175E-02 103 F= -.68870409E+03 E0= -.68870409E+03 d E =-.322609E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676365602632E+03 0.88759E-02 -0.47973E+00 4224 0.405E+00 0.685E-01 DAV: 2 -0.676375136633E+03 -0.95340E-02 -0.10819E-01 5056 0.597E-01 0.328E-01 DAV: 3 -0.676374551525E+03 0.58511E-03 -0.20639E-03 5536 0.989E-02 0.194E-01 DAV: 4 -0.676374462822E+03 0.88703E-04 -0.14528E-03 5088 0.775E-02 0.489E-02 DAV: 5 -0.676374470784E+03 -0.79623E-05 -0.22660E-04 5344 0.333E-02 0.283E-02 DAV: 6 -0.676374473173E+03 -0.23895E-05 -0.48132E-05 4928 0.129E-02 104 F= -.68870638E+03 E0= -.68870638E+03 d E =-.551371E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676375712599E+03 -0.12418E-02 -0.80726E-01 4224 0.169E+00 0.392E-01 DAV: 2 -0.676377257423E+03 -0.15448E-02 -0.18671E-02 5280 0.249E-01 0.145E-01 DAV: 3 -0.676377105287E+03 0.15214E-03 -0.43983E-04 5440 0.459E-02 0.806E-02 DAV: 4 -0.676377080092E+03 0.25196E-04 -0.24394E-04 5184 0.336E-02 0.222E-02 DAV: 5 -0.676377083199E+03 -0.31076E-05 -0.37153E-05 5184 0.135E-02 105 F= -.68871074E+03 E0= -.68871074E+03 d E =-.435988E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676371014023E+03 0.60661E-02 -0.35959E+00 4224 0.356E+00 0.832E-01 DAV: 2 -0.676377831701E+03 -0.68177E-02 -0.82884E-02 5280 0.526E-01 0.310E-01 DAV: 3 -0.676377132067E+03 0.69963E-03 -0.19412E-03 5440 0.971E-02 0.172E-01 DAV: 4 -0.676377015568E+03 0.11650E-03 -0.11371E-03 5184 0.724E-02 0.463E-02 DAV: 5 -0.676377024744E+03 -0.91757E-05 -0.17269E-04 5216 0.294E-02 0.272E-02 DAV: 6 -0.676377027047E+03 -0.23026E-05 -0.33753E-05 4928 0.110E-02 106 F= -.68871437E+03 E0= -.68871437E+03 d E 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-.68879491E+03 d E =-.111839E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676479618850E+03 0.12565E-02 -0.13463E+00 4224 0.194E+00 0.305E-01 DAV: 2 -0.676481979773E+03 -0.23609E-02 -0.26227E-02 5184 0.261E-01 0.167E-01 DAV: 3 -0.676481833344E+03 0.14643E-03 -0.49140E-04 5344 0.456E-02 0.969E-02 DAV: 4 -0.676481843611E+03 -0.10267E-04 -0.33685E-04 5184 0.342E-02 0.275E-02 DAV: 5 -0.676481849374E+03 -0.57632E-05 -0.54242E-05 5184 0.171E-02 198 F= -.68879559E+03 E0= -.68879559E+03 d E =-.180391E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.676481632688E+03 0.21092E-03 -0.82774E-01 4224 0.150E+00 0.247E-01 DAV: 2 -0.676483130456E+03 -0.14978E-02 -0.16424E-02 5184 0.202E-01 0.125E-01 DAV: 3 -0.676483029571E+03 0.10088E-03 -0.26023E-04 5216 0.342E-02 0.731E-02 DAV: 4 -0.676483035718E+03 -0.61469E-05 -0.25725E-04 5184 0.305E-02 0.177E-02 DAV: 5 -0.676483037637E+03 -0.19196E-05 -0.42595E-05 5024 0.131E-02 199 F= -.68879676E+03 E0= -.68879676E+03 d E =-.116272E-02 N E dE d eps ncg rms rms(c) DAV: 1 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=-.527422E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.676818075829E+03 -0.21765E-03 -0.37575E-02 4224 0.352E-01 0.541E-02 DAV: 2 -0.676818151058E+03 -0.75230E-04 -0.87622E-04 5184 0.522E-02 0.255E-02 DAV: 3 -0.676818147098E+03 0.39597E-05 -0.15157E-05 4256 0.857E-03 308 F= -.68893311E+03 E0= -.68893311E+03 d E =-.656760E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.676818399413E+03 -0.24835E-03 -0.14763E-01 4224 0.699E-01 0.100E-01 DAV: 2 -0.676818687190E+03 -0.28778E-03 -0.33170E-03 5088 0.102E-01 0.500E-02 DAV: 3 -0.676818671077E+03 0.16113E-04 -0.58754E-05 5440 0.158E-02 0.308E-02 DAV: 4 -0.676818667762E+03 0.33148E-05 -0.42007E-05 5152 0.135E-02 309 F= -.68893330E+03 E0= -.68893330E+03 d E =-.841209E-03 N E dE d eps ncg rms rms(c) DAV: 1 -0.676820597012E+03 -0.19259E-02 -0.37937E-01 4224 0.112E+00 0.208E-01 DAV: 2 -0.676821314240E+03 -0.71723E-03 -0.92679E-03 5216 0.171E-01 0.968E-02 DAV: 3 -0.676821254736E+03 0.59504E-04 -0.20413E-04 5376 0.290E-02 0.585E-02 DAV: 4 -0.676821240683E+03 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